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PUBCHEM-ZINC05957869

 MMsINC code: MMs03460645
Type: Neutral
Formula: C20H21N3O
SMILES:   O=C(NCCN(C)C)c1c2ncc(cc2ccc1)-c1ccccc1
InChI:   InChI=1/C20H21N3O/c1-23(2)12-11-21-20(24)18-10-6-9-16-13-17(14-22-19(16)18)15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -4.44382  SlogP: 3.1932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108198  Sterimol/B1: 2.41284  Sterimol/B2: 3.78034  Sterimol/B3: 4.58832
  Sterimol/B4: 6.16629  Sterimol/L: 19.9613 
 
 Surface and Volume Properties
  Accessible surface: 609.314  Positive charged surface: 407.392  Negative charged surface: 184.026  Volume: 327
  Hydrophobic surface: 555.232  Hydrophilic surface: 54.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03460646
PUBCHEM-ZINC05957869